(2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

C48H76NO11P — CID 156985787

About (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (PubChem CID 156985787) has the molecular formula C48H76NO11P and a molecular weight of 874.11 g/mol. Its IUPAC name is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• PubChem CID: 156985787
• Molecular Formula: C48H76NO11P
• Molecular Weight: 874.11 g/mol
• Exact Mass: 873.52
• IUPAC Name: (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C48H76NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34-38-46(51)57-40-44(41-58-61(55,56)59-42-45(49)48(53)54)60-47(52)39-35-31-33-37-43(50)36-32-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,20-23,26-29,31-33,36,43-45,50H,3-5,7,9-11,13,15-16,19,24-25,30,34-35,37-42,49H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,18-17-,22-20-,23-21-,28-26-,29-27-,33-31-,36-32-/t43?,44-,45+/m1/s1
• InChIKey: UDMCOOAZMGFAPI-MOXGYOPBSA-N
• XLogP: 10.81
• TPSA: 191.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 39
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.11
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid (CID 156985787) is (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C=C/C(O)C/C=C\CCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

The InChIKey is UDMCOOAZMGFAPI-MOXGYOPBSA-N. The full InChI is InChI=1S/C48H76NO11P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-34-38-46(51)57-40-44(41-58-61(55,56)59-42-45(49)48(53)54)60-47(52)39-35-31-33-37-43(50)36-32-29-27-25-23-21-16-14-12-10-8-6-4-2/h6,8,12,14,17-18,20-23,26-29,31-33,36,43-45,50H,3-5,7,9-11,13,15-16,19,24-25,30,34-35,37-42,49H2,1-2H3,(H,53,54)(H,55,56)/b8-6-,14-12-,18-17-,22-20-,23-21-,28-26-,29-27-,33-31-,36-32-/t43?,44-,45+/m1/s1.

What are the key properties of (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid has a molecular weight of 874.11 g/mol, XLogP of 10.81, 39 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[hydroxy-[(2R)-2-[(4Z,8Z,10Z,13Z,16Z,19Z)-7-hydroxydocosa-4,8,10,13,16,19-hexaenoyl]oxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropoxy]phosphoryl]oxypropanoic acid is sourced from PubChem (CID 156985787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).